(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

C17H17F3N4O4 — CID 155849307

IUPAC(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2c1CCN(C(=O)c1ccccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O2.C2HF3O2/c1-21-14-11-5-8-19(9-6-12(11)17-10-18-14)15(20)13-4-2-3-7-16-13;3-2(4,5)1(6)7/h2-4,7,10H,5-6,8-9H2,1H3;(H,6,7)
InChIKeyWUHNZGXIRCECQK-UHFFFAOYSA-N
MW398.34 g/mol
LogP1.75
Rot. Bonds2

About (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155849307) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155849307
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Name(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2c1CCN(C(=O)c1ccccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O2.C2HF3O2/c1-21-14-11-5-8-19(9-6-12(11)17-10-18-14)15(20)13-4-2-3-7-16-13;3-2(4,5)1(6)7/h2-4,7,10H,5-6,8-9H2,1H3;(H,6,7)
InChIKeyWUHNZGXIRCECQK-UHFFFAOYSA-N
XLogP1.75
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone
CID 97381402
[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842521
pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 155857087
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
CID 97381400
(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155843838
7-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 171694900
4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118743407
(5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 131681876
4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155855520
(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743589
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone
CID 97404879
[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone
CID 97381333

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155849307) is (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is COc1ncnc2c1CCN(C(=O)c1ccccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WUHNZGXIRCECQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2.C2HF3O2/c1-21-14-11-5-8-19(9-6-12(11)17-10-18-14)15(20)13-4-2-3-7-16-13;3-2(4,5)1(6)7/h2-4,7,10H,5-6,8-9H2,1H3;(H,6,7).
What are the key properties of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 398.34 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).